4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine

C10H9N3O — CID 14687094

IUPAC4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine
SMILESc1ccc2c(c1)OCCc1nncn1-2
InChIInChI=1S/C10H9N3O/c1-2-4-9-8(3-1)13-7-11-12-10(13)5-6-14-9/h1-4,7H,5-6H2
InChIKeyXKWZGXNGIIZAOC-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.20
Rot. Bonds

About 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine

4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine (PubChem CID 14687094) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine.

Molecular Properties

Compound Name4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine
PubChem CID14687094
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine
SMILESc1ccc2c(c1)OCCc1nncn1-2
InChIInChI=1S/C10H9N3O/c1-2-4-9-8(3-1)13-7-11-12-10(13)5-6-14-9/h1-4,7H,5-6H2
InChIKeyXKWZGXNGIIZAOC-UHFFFAOYSA-N
XLogP1.20
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
CID 67050641
2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine
CID 11008969
3-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-1,2,4-triazole
CID 115393480
4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine
CID 166924420
5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium
CID 154153724
2,3-dihydro-1-benzofuran;ethane
CID 54441538
1,3-benzodioxole;2,3-dihydro-1-benzofuran;bis(2-methylpropane)
CID 158598846
8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 53234892
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 89314794
(2Z)-2-(2,3-dihydrochromen-4-ylidene)-N-(4-phenyl-1,2,4-triazol-3-yl)acetamide
CID 119046904
ethane;4-methyl-2,3-dihydro-1,4-benzoxazine
CID 142222866

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine?
The IUPAC name of 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine (CID 14687094) is 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine.
What is the SMILES notation for 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine?
The canonical SMILES for 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine is c1ccc2c(c1)OCCc1nncn1-2.
What is the InChIKey of 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine?
The InChIKey is XKWZGXNGIIZAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-2-4-9-8(3-1)13-7-11-12-10(13)5-6-14-9/h1-4,7H,5-6H2.
What are the key properties of 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine?
4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine has a molecular weight of 187.20 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine is sourced from PubChem (CID 14687094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).